N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline

C30H47N — CID 178104585

IUPACN-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline
SMILESCCC(C)(C)CCCC(CCCCC(C)(C)Cc1ccccc1)CNc1ccccc1
InChIInChI=1S/C30H47N/c1-6-29(2,3)23-15-19-27(25-31-28-20-11-8-12-21-28)18-13-14-22-30(4,5)24-26-16-9-7-10-17-26/h7-12,16-17,20-21,27,31H,6,13-15,18-19,22-25H2,1-5H3
InChIKeyRKKLYESGNYBIOF-UHFFFAOYSA-N
MW421.71 g/mol
LogP9.15
Rot. Bonds15

About N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline

N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline (PubChem CID 178104585) has the molecular formula C30H47N and a molecular weight of 421.71 g/mol. Its IUPAC name is N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline.

Molecular Properties

Compound NameN-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline
PubChem CID178104585
Molecular FormulaC30H47N
Molecular Weight421.71 g/mol
Exact Mass421.37
IUPAC NameN-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline
SMILESCCC(C)(C)CCCC(CCCCC(C)(C)Cc1ccccc1)CNc1ccccc1
InChIInChI=1S/C30H47N/c1-6-29(2,3)23-15-19-27(25-31-28-20-11-8-12-21-28)18-13-14-22-30(4,5)24-26-16-9-7-10-17-26/h7-12,16-17,20-21,27,31H,6,13-15,18-19,22-25H2,1-5H3
InChIKeyRKKLYESGNYBIOF-UHFFFAOYSA-N
XLogP9.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline?
The IUPAC name of N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline (CID 178104585) is N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline.
What is the SMILES notation for N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline?
The canonical SMILES for N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline is CCC(C)(C)CCCC(CCCCC(C)(C)Cc1ccccc1)CNc1ccccc1.
What is the InChIKey of N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline?
The InChIKey is RKKLYESGNYBIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N/c1-6-29(2,3)23-15-19-27(25-31-28-20-11-8-12-21-28)18-13-14-22-30(4,5)24-26-16-9-7-10-17-26/h7-12,16-17,20-21,27,31H,6,13-15,18-19,22-25H2,1-5H3.
What are the key properties of N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline?
N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline has a molecular weight of 421.71 g/mol, XLogP of 9.15, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline is sourced from PubChem (CID 178104585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).